Summary

IMPPAT Phytochemical identifier: IMPHY011226

Phytochemical name: Bauerenyl acetate

Synonymous chemical names:
bauerenol acetate, bauerenyl acetate

External chemical identifiers:
CID:177801, ZINC:ZINC000031494974, MolPort-035-706-316

---

Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C

InChI:
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1

InChIKey:
DTHUXXMWYWKQKX-QXZXTIJDSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))C)))))))))C

Functional groups:
CC(=O)OC, CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Bauerane triterpenoids

NP-Likeness score: 3.291

---

Chemical structure download